nrflynn2 / ml-drug-discoveryLinks
The official repository for the book "Machine Learning for Drug Discovery" (Manning Publications)
☆56Updated last month
Alternatives and similar repositories for ml-drug-discovery
Users that are interested in ml-drug-discovery are comparing it to the libraries listed below
Sorting:
- Awesome list of the data and AI/ML related projects with direct Life Science Companies participation☆36Updated last year
- Fine-tuning of ChemBERTA LLMs to predict molecules' HIV inhibition replication.☆35Updated 2 years ago
- ALL Molecular ML papers from NeurIPS'24.☆63Updated last year
- Official implementation of DrugGEN: Target Specific De Novo Design of Drug Candidate Molecules with Graph Transformer-based Generative Ad…☆90Updated 2 months ago
- Supporting code for the paper "Discovery of a structural class of antibiotics with explainable deep learning"☆107Updated 2 years ago
- A collection of resources for Deep Learning in Python for Life Sciences (with focus on biotech and pharma).☆145Updated 3 months ago
- The gzip classification method implemented for molecule classification.☆55Updated last month
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics☆13Updated 2 years ago
- DeepMol: A Machine and Deep Learning Framework for Computational Chemistry☆165Updated 2 months ago
- torch-molecule is a deep learning package for molecular discovery, designed with an sklearn-style interface for property prediction, inve…☆303Updated 2 months ago
- molecular plots in Jupyter, powererd by Blender Geometry Nodes☆55Updated last year
- ☆47Updated last year
- A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.☆157Updated 3 months ago
- Created a RNN with LSTM cells to learn patterns from SMILES Strings, and use them to generate new molecular structures.☆19Updated 6 years ago
- Chemical representation learning paper in Digital Discovery☆63Updated last year
- A scientific reasoning model, dataset, and reward functions for chemistry.☆149Updated 2 months ago
- A tool for analyzing RAS protein structures☆61Updated last year
- Repository for the 2023 ELLIS Machine Learning for Molecules Discovery workshop☆18Updated 2 years ago
- Molecular Out-Of-Distribution☆39Updated 8 months ago
- ☆50Updated 3 years ago
- ☆36Updated last year
- Extract Molecular SMILES embeddings from language models pre-trained with various objectives architectures.☆18Updated 2 years ago
- Graph neural networks for molecular machine learning: Implemented and compatible with TensorFlow and Keras.☆61Updated 4 months ago
- ai_in_chemistry_workshop☆78Updated last year
- Useful functions for working with small molecules☆56Updated 3 months ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆65Updated 3 years ago
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆105Updated last year
- Searching for structural similarities across billions of molecules in milliseconds☆95Updated 2 months ago
- The repository for the course "Machine Learning in Drug Design" taught at the Jagiellonian University in 2023. The page is hosted by the …☆24Updated 2 years ago
- A collection of drug discovery, classification and representation learning papers with deep learning.☆42Updated 4 years ago